2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione

C18H27N4O2S+ — CID 9319534

IUPAC2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCOc1cc2c(cc1OCC)C[NH+](Cn1ncn(CC)c1=S)CC2
InChIInChI=1S/C18H26N4O2S/c1-4-21-12-19-22(18(21)25)13-20-8-7-14-9-16(23-5-2)17(24-6-3)10-15(14)11-20/h9-10,12H,4-8,11,13H2,1-3H3/p+1
InChIKeyWXTVFJMPQQDGEY-UHFFFAOYSA-O
MW363.51 g/mol
LogP1.83
Rot. Bonds7

About 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione

2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione (PubChem CID 9319534) has the molecular formula C18H27N4O2S+ and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
PubChem CID9319534
Molecular FormulaC18H27N4O2S+
Molecular Weight363.51 g/mol
Exact Mass363.18
IUPAC Name2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCOc1cc2c(cc1OCC)C[NH+](Cn1ncn(CC)c1=S)CC2
InChIInChI=1S/C18H26N4O2S/c1-4-21-12-19-22(18(21)25)13-20-8-7-14-9-16(23-5-2)17(24-6-3)10-15(14)11-20/h9-10,12H,4-8,11,13H2,1-3H3/p+1
InChIKeyWXTVFJMPQQDGEY-UHFFFAOYSA-O
XLogP1.83
TPSA45.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione (CID 9319534) is 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione is CCOc1cc2c(cc1OCC)C[NH+](Cn1ncn(CC)c1=S)CC2.
What is the InChIKey of 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
The InChIKey is WXTVFJMPQQDGEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N4O2S/c1-4-21-12-19-22(18(21)25)13-20-8-7-14-9-16(23-5-2)17(24-6-3)10-15(14)11-20/h9-10,12H,4-8,11,13H2,1-3H3/p+1.
What are the key properties of 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione has a molecular weight of 363.51 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9319534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).